3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase ID: 466916
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(c(ncc1)CC)CCNC(=O)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C16H21N5O2/c1-3-14-18-7-9-21(14)10-8-19-16(23)20-13-6-4-5-12(11(13)2)15(17)22/h4-7,9H,3,8,10H2,1-2H3,(H2,17,22)(H2,19,20,23)
• InChIKey: QGARPJVLMNXDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC Traditional name: 3-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)-2-methylbenzamide
• Synonyms: 3-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.401109
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.20269611
• LogD (pH = 7.4): 1.0007532
• Log P: 1.1956758
• Molar Refractivity: 89.6221 cm^3
• Polarizability: 32.81972 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.93
• LOG S: -2.29
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 6